============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 -11.252 -3.118 -16.777 -99.200 -91.000 PHE 9 1.000 -1.615 1.024 -2.149 -99.200 -91.000 TYR 12 0.840 10.388 6.863 -0.017 -99.200 -91.000 PHE 20 1.000 -0.638 2.129 3.152 -99.200 -91.000 HIS 37 0.900 6.374 -5.756 -4.393 -99.200 -91.000 TRP 42 1.040 8.298 -4.521 1.690 -99.200 -91.000 TRP6 42 1.020 7.004 -2.873 2.784 -99.200 -91.000 TRP 50 1.040 -6.638 0.541 13.059 -99.200 -91.000 TRP6 50 1.020 -7.670 2.647 13.322 -99.200 -91.000 TYR 53 0.840 -8.636 2.698 0.602 -99.200 -91.000 TYR 65 0.840 12.755 6.924 4.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zflA17 GLY 1 HA2 -0.04 -0.08 0.17 -0.51 4.01 3.54 1zflA17 GLY 1 HA3 -0.05 -0.04 0.18 -0.51 4.01 3.59 1zflA17 SER 2 H -0.03 0.14 -0.07 -0.55 8.46 7.96 1zflA17 SER 2 HA -0.06 0.08 0.59 -0.75 4.49 4.35 1zflA17 SER 2 HB2 -0.01 0.05 -0.30 -0.04 3.95 3.65 1zflA17 SER 2 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 1zflA17 HIS 3 H -0.21 0.12 0.02 -0.55 8.41 7.79 1zflA17 HIS 3 HA -0.01 0.02 0.42 -0.75 4.63 4.31 1zflA17 HIS 3 HB2 -0.00 0.02 0.02 -0.04 3.26 3.26 1zflA17 HIS 3 HB3 -0.00 -0.00 0.10 -0.04 3.20 3.25 1zflA17 HIS 3 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 1zflA17 HIS 3 HE1 -0.00 0.01 0.03 -0.04 7.75 7.74 1zflA17 THR 4 H 0.06 0.17 0.20 -0.55 8.28 8.17 1zflA17 THR 4 HA 0.00 0.17 0.85 -0.75 4.39 4.65 1zflA17 THR 4 HB 0.01 -0.03 0.21 -0.04 4.32 4.47 1zflA17 THR 4 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1zflA17 PRO 5 HA -0.01 0.00 0.22 -0.51 4.44 4.15 1zflA17 PRO 5 HB2 -0.02 0.03 0.22 -0.04 2.28 2.47 1zflA17 PRO 5 HB3 -0.01 -0.04 0.07 -0.04 2.02 1.99 1zflA17 PRO 5 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 1zflA17 PRO 5 HG3 -0.03 -0.01 -0.00 -0.04 2.03 1.95 1zflA17 PRO 5 HD2 -0.04 0.11 0.11 -0.04 3.68 3.81 1zflA17 PRO 5 HD3 -0.05 0.11 -0.22 -0.04 3.65 3.46 1zflA17 ASP 6 H -0.02 0.66 0.66 -0.55 8.40 9.16 1zflA17 ASP 6 HA 0.00 0.08 0.64 -0.75 4.63 4.60 1zflA17 ASP 6 HB2 0.00 -0.13 0.16 -0.04 2.71 2.70 1zflA17 ASP 6 HB3 -0.03 0.12 0.18 -0.04 2.70 2.93 1zflA17 GLU 7 H 0.05 0.05 0.09 -0.55 8.60 8.24 1zflA17 GLU 7 HA 0.03 -0.28 0.33 -0.75 4.29 3.62 1zflA17 GLU 7 HB2 0.00 0.12 -0.47 -0.04 2.09 1.70 1zflA17 GLU 7 HB3 -0.02 -0.07 0.26 -0.04 1.99 2.12 1zflA17 GLU 7 HG2 -0.03 0.00 0.06 -0.04 2.34 2.33 1zflA17 GLU 7 HG3 -0.00 -0.13 0.06 -0.04 2.34 2.22 1zflA17 SER 8 H -0.03 0.39 0.24 -0.55 8.46 8.51 1zflA17 SER 8 HA -0.07 0.26 0.52 -0.75 4.49 4.44 1zflA17 SER 8 HB2 -0.32 0.08 0.03 -0.04 3.95 3.70 1zflA17 SER 8 HB3 -0.35 -0.01 -0.26 -0.04 3.93 3.27 1zflA17 PHE 9 H -0.14 0.82 0.47 -0.55 8.34 8.93 1zflA17 PHE 9 HA 0.02 0.26 1.11 -0.75 4.62 5.27 1zflA17 PHE 9 HB2 0.06 0.18 -0.31 -0.04 3.15 3.04 1zflA17 PHE 9 HB3 0.02 -0.06 -0.15 -0.04 3.06 2.82 1zflA17 PHE 9 HD2 0.04 0.13 0.08 -0.04 7.28 7.49 1zflA17 PHE 9 HE2 -0.08 -0.02 -0.18 -0.04 7.38 7.06 1zflA17 PHE 9 HZ -0.25 -0.05 -0.03 -0.04 7.32 6.95 1zflA17 LEU 10 H 0.17 0.52 0.08 -0.55 8.37 8.60 1zflA17 LEU 10 HA 0.07 0.14 0.56 -0.75 4.35 4.36 1zflA17 LEU 10 HB2 0.19 0.06 0.07 -0.04 1.64 1.92 1zflA17 LEU 10 HB3 0.17 -0.13 0.21 -0.04 1.64 1.86 1zflA17 LEU 10 HG 0.47 -0.01 -0.09 -0.04 1.64 1.96 1zflA17 LEU 10 HD13 0.23 -0.01 -0.05 -0.04 0.93 1.06 1zflA17 LEU 10 HD23 0.31 0.01 -0.21 -0.04 0.89 0.96 1zflA17 CYS 11 H 0.13 0.61 0.35 -0.55 8.50 9.04 1zflA17 CYS 11 HA 0.26 0.04 -0.41 -0.75 4.58 3.71 1zflA17 CYS 11 HB2 0.42 0.34 0.23 -0.04 2.97 3.91 1zflA17 CYS 11 HB3 0.29 -0.06 -0.11 -0.04 2.97 3.06 1zflA17 TYR 12 H 0.25 0.31 -0.13 -0.55 8.29 8.17 1zflA17 TYR 12 HA 0.11 0.20 0.97 -0.75 4.56 5.08 1zflA17 TYR 12 HB2 0.08 0.07 -0.14 -0.04 3.06 3.02 1zflA17 TYR 12 HB3 0.07 -0.28 0.16 -0.04 2.98 2.90 1zflA17 TYR 12 HD2 0.05 0.03 0.14 -0.04 7.15 7.32 1zflA17 TYR 12 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 1zflA17 GLN 13 H 0.17 0.73 0.44 -0.55 8.47 9.26 1zflA17 GLN 13 HA -0.11 0.53 1.06 -0.75 4.36 5.08 1zflA17 GLN 13 HB2 0.01 -0.18 0.08 -0.04 2.15 2.02 1zflA17 GLN 13 HB3 0.03 0.11 0.11 -0.04 2.02 2.23 1zflA17 GLN 13 HG2 0.17 0.28 -0.06 -0.04 2.40 2.74 1zflA17 GLN 13 HG3 0.10 -0.07 -0.11 -0.04 2.39 2.28 1zflA17 GLN 13 HE21 0.19 -0.19 -0.65 -0.04 6.97 6.28 1zflA17 GLN 13 HE22 0.17 0.02 -0.24 -0.04 7.69 7.60 1zflA17 PRO 14 HA -0.13 0.06 0.39 -0.51 4.44 4.25 1zflA17 PRO 14 HB2 -0.05 0.04 0.02 -0.04 2.28 2.25 1zflA17 PRO 14 HB3 -0.05 0.03 0.16 -0.04 2.02 2.12 1zflA17 PRO 14 HG2 -0.04 0.04 0.12 -0.04 2.03 2.11 1zflA17 PRO 14 HG3 -0.07 0.04 0.13 -0.04 2.03 2.09 1zflA17 PRO 14 HD2 -0.04 0.06 0.27 -0.04 3.68 3.93 1zflA17 PRO 14 HD3 -0.08 0.46 0.40 -0.04 3.65 4.38 1zflA17 ASP 15 H -0.01 -0.06 -0.76 -0.55 8.40 7.01 1zflA17 ASP 15 HA -0.16 0.00 0.76 -0.75 4.63 4.48 1zflA17 ASP 15 HB2 -0.03 -0.03 -0.07 -0.04 2.71 2.54 1zflA17 ASP 15 HB3 -0.06 0.03 0.15 -0.04 2.70 2.78 1zflA17 GLN 16 H 0.16 0.27 0.11 -0.55 8.47 8.46 1zflA17 GLN 16 HA 0.26 0.10 0.61 -0.75 4.36 4.58 1zflA17 GLN 16 HB2 0.07 0.19 -0.19 -0.04 2.15 2.18 1zflA17 GLN 16 HB3 0.11 -0.07 -0.16 -0.04 2.02 1.87 1zflA17 GLN 16 HG2 0.10 -0.00 -0.13 -0.04 2.40 2.33 1zflA17 GLN 16 HG3 0.15 0.01 -0.19 -0.04 2.39 2.32 1zflA17 GLN 16 HE21 0.06 -0.03 -0.04 -0.04 6.97 6.92 1zflA17 GLN 16 HE22 0.04 -0.02 -0.40 -0.04 7.69 7.27 1zflA17 VAL 17 H 0.19 0.46 0.27 -0.55 8.24 8.61 1zflA17 VAL 17 HA 0.28 0.13 0.89 -0.75 4.13 4.68 1zflA17 VAL 17 HB -0.06 -0.01 -0.00 -0.04 2.12 2.01 1zflA17 VAL 17 HG13 -0.11 0.06 0.13 -0.04 0.97 1.00 1zflA17 VAL 17 HG23 -0.03 0.08 -0.11 -0.04 0.95 0.84 1zflA17 CYS 18 H 0.22 0.48 0.15 -0.55 8.50 8.80 1zflA17 CYS 18 HA 0.03 0.12 0.90 -0.75 4.58 4.88 1zflA17 CYS 18 HB2 0.26 -0.06 -0.05 -0.04 2.97 3.08 1zflA17 CYS 18 HB3 -0.66 0.18 -0.00 -0.04 2.97 2.45 1zflA17 CYS 19 H -0.25 0.55 0.24 -0.55 8.50 8.50 1zflA17 CYS 19 HA -0.40 0.35 1.25 -0.75 4.58 5.02 1zflA17 CYS 19 HB2 -0.94 -0.10 -0.11 -0.04 2.97 1.77 1zflA17 CYS 19 HB3 -1.02 0.07 0.10 -0.04 2.97 2.09 1zflA17 PHE 20 H -0.63 0.45 0.35 -0.55 8.34 7.95 1zflA17 PHE 20 HA -0.26 0.01 0.97 -0.75 4.62 4.58 1zflA17 PHE 20 HB2 -0.93 0.04 0.07 -0.04 3.15 2.29 1zflA17 PHE 20 HB3 -0.19 0.05 0.21 -0.04 3.06 3.09 1zflA17 PHE 20 HD2 -0.44 0.03 0.02 -0.04 7.28 6.85 1zflA17 PHE 20 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 1zflA17 PHE 20 HZ 0.01 -0.04 -0.14 -0.04 7.32 7.11 1zflA17 ILE 21 H 0.00 0.03 -0.04 -0.55 8.25 7.70 1zflA17 ILE 21 HA 0.05 0.24 0.27 -0.75 4.18 3.99 1zflA17 ILE 21 HB -0.01 -0.03 -0.09 -0.04 1.89 1.72 1zflA17 ILE 21 HG12 -0.10 -0.03 -0.09 -0.04 1.49 1.23 1zflA17 ILE 21 HG13 -0.14 -0.09 -0.36 -0.04 1.21 0.58 1zflA17 ILE 21 HG23 -0.01 -0.07 -0.11 -0.04 0.93 0.70 1zflA17 ILE 21 HD13 -0.07 0.15 0.03 -0.04 0.88 0.95 1zflA17 CYS 22 H 0.09 0.16 0.16 -0.55 8.50 8.36 1zflA17 CYS 22 HA 0.00 -0.07 0.40 -0.75 4.58 4.16 1zflA17 CYS 22 HB2 -0.10 -0.24 0.09 -0.04 2.97 2.67 1zflA17 CYS 22 HB3 -0.02 0.39 -0.06 -0.04 2.97 3.23 1zflA17 ARG 23 H -0.01 -0.02 0.09 -0.55 8.46 7.97 1zflA17 ARG 23 HA -0.01 0.14 0.77 -0.75 4.34 4.48 1zflA17 ARG 23 HB2 -0.01 -0.11 -0.05 -0.04 1.90 1.69 1zflA17 ARG 23 HB3 -0.00 0.23 -0.14 -0.04 1.80 1.84 1zflA17 ARG 23 HG2 0.00 -0.32 0.13 -0.04 1.67 1.44 1zflA17 ARG 23 HG3 -0.00 0.04 -0.07 -0.04 1.67 1.60 1zflA17 ARG 23 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1zflA17 ARG 23 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 1zflA17 GLY 24 H -0.00 -0.02 0.07 -0.55 8.43 7.94 1zflA17 GLY 24 HA2 0.00 0.30 0.83 -0.51 4.01 4.63 1zflA17 GLY 24 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 1zflA17 ALA 25 H -0.04 0.00 -0.31 -0.55 8.40 7.51 1zflA17 ALA 25 HA 0.09 0.15 0.63 -0.75 4.34 4.46 1zflA17 ALA 25 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1zflA17 ALA 26 H -0.01 0.08 0.00 -0.55 8.40 7.93 1zflA17 ALA 26 HA -0.01 0.29 0.84 -0.75 4.34 4.70 1zflA17 ALA 26 HB3 0.10 0.00 0.11 -0.04 1.41 1.58 1zflA17 PRO 27 HA -0.46 0.10 0.36 -0.51 4.44 3.92 1zflA17 PRO 27 HB2 -0.11 0.04 0.19 -0.04 2.28 2.36 1zflA17 PRO 27 HB3 -0.18 -0.02 -0.00 -0.04 2.02 1.77 1zflA17 PRO 27 HG2 -0.06 0.04 -0.00 -0.04 2.03 1.97 1zflA17 PRO 27 HG3 -0.06 0.08 -0.03 -0.04 2.03 1.97 1zflA17 PRO 27 HD2 -0.05 0.16 0.01 -0.04 3.68 3.76 1zflA17 PRO 27 HD3 -0.09 -0.02 -0.72 -0.04 3.65 2.79 1zflA17 LEU 28 H -0.17 0.61 -0.18 -0.55 8.37 8.09 1zflA17 LEU 28 HA -0.04 0.17 0.78 -0.75 4.35 4.51 1zflA17 LEU 28 HB2 -0.04 -0.12 -0.25 -0.04 1.64 1.19 1zflA17 LEU 28 HB3 -0.02 0.05 -0.11 -0.04 1.64 1.53 1zflA17 LEU 28 HG -0.01 0.03 0.09 -0.04 1.64 1.71 1zflA17 LEU 28 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.76 1zflA17 LEU 28 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1zflA17 PRO 29 HA 0.08 0.08 0.47 -0.51 4.44 4.56 1zflA17 PRO 29 HB2 0.05 0.01 0.02 -0.04 2.28 2.33 1zflA17 PRO 29 HB3 0.07 0.05 0.03 -0.04 2.02 2.14 1zflA17 PRO 29 HG2 0.03 0.00 0.04 -0.04 2.03 2.06 1zflA17 PRO 29 HG3 0.04 -0.01 0.02 -0.04 2.03 2.03 1zflA17 PRO 29 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 1zflA17 PRO 29 HD3 0.01 0.15 0.08 -0.04 3.65 3.85 1zflA17 SER 30 H 0.07 0.09 0.22 -0.55 8.46 8.29 1zflA17 SER 30 HA 0.02 0.23 0.92 -0.75 4.49 4.92 1zflA17 SER 30 HB2 0.04 0.02 0.06 -0.04 3.95 4.03 1zflA17 SER 30 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 1zflA17 GLU 31 H 0.05 0.13 0.16 -0.55 8.60 8.39 1zflA17 GLU 31 HA 0.02 0.24 0.95 -0.75 4.29 4.74 1zflA17 GLU 31 HB2 0.01 -0.05 0.28 -0.04 2.09 2.30 1zflA17 GLU 31 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 1zflA17 GLU 31 HG2 0.07 0.04 -0.02 -0.04 2.34 2.39 1zflA17 GLU 31 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.29 1zflA17 GLY 32 H 0.05 0.08 -0.15 -0.55 8.43 7.86 1zflA17 GLY 32 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 1zflA17 GLY 32 HA3 0.02 0.37 1.04 -0.51 4.01 4.93 1zflA17 GLU 33 H 0.18 0.15 0.23 -0.55 8.60 8.62 1zflA17 GLU 33 HA 0.14 0.10 0.37 -0.75 4.29 4.15 1zflA17 GLU 33 HB2 0.30 -0.01 0.05 -0.04 2.09 2.39 1zflA17 GLU 33 HB3 0.18 -0.04 0.32 -0.04 1.99 2.41 1zflA17 GLU 33 HG2 0.32 -0.04 0.12 -0.04 2.34 2.70 1zflA17 GLU 33 HG3 0.28 0.03 0.03 -0.04 2.34 2.64 1zflA17 CYS 34 H 0.19 0.07 0.23 -0.55 8.50 8.45 1zflA17 CYS 34 HA 0.35 -0.04 -0.62 -0.75 4.58 3.52 1zflA17 CYS 34 HB2 0.19 0.02 -0.25 -0.04 2.97 2.90 1zflA17 CYS 34 HB3 0.46 0.01 0.06 -0.04 2.97 3.45 1zflA17 ASN 35 H 0.17 -0.02 0.14 -0.55 8.53 8.28 1zflA17 ASN 35 HA 0.10 0.16 0.38 -0.75 4.76 4.64 1zflA17 ASN 35 HB2 0.10 -0.06 0.11 -0.04 2.88 3.00 1zflA17 ASN 35 HB3 0.07 0.13 -0.02 -0.04 2.79 2.92 1zflA17 ASN 35 HD21 0.11 -0.07 0.17 -0.04 7.03 7.20 1zflA17 ASN 35 HD22 0.09 0.03 0.04 -0.04 7.74 7.86 1zflA17 PRO 36 HA 0.10 0.08 0.42 -0.51 4.44 4.53 1zflA17 PRO 36 HB2 0.04 0.01 0.09 -0.04 2.28 2.38 1zflA17 PRO 36 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1zflA17 PRO 36 HG2 0.03 -0.01 0.18 -0.04 2.03 2.19 1zflA17 PRO 36 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 1zflA17 PRO 36 HD2 0.05 0.02 0.19 -0.04 3.68 3.91 1zflA17 PRO 36 HD3 0.05 0.19 0.18 -0.04 3.65 4.03 1zflA17 HIS 37 H 0.15 0.45 0.30 -0.55 8.41 8.77 1zflA17 HIS 37 HA -0.00 0.14 0.90 -0.75 4.63 4.92 1zflA17 HIS 37 HB2 0.01 -0.04 -0.18 -0.04 3.26 3.01 1zflA17 HIS 37 HB3 -0.07 0.09 0.10 -0.04 3.20 3.28 1zflA17 HIS 37 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.85 1zflA17 HIS 37 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.67 1zflA17 PRO 38 HA 0.01 0.08 0.29 -0.51 4.44 4.31 1zflA17 PRO 38 HB2 0.06 -0.27 0.16 -0.04 2.28 2.19 1zflA17 PRO 38 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 1zflA17 PRO 38 HG2 0.09 0.02 0.08 -0.04 2.03 2.17 1zflA17 PRO 38 HG3 0.05 0.09 0.07 -0.04 2.03 2.19 1zflA17 PRO 38 HD2 0.23 0.09 0.19 -0.04 3.68 4.16 1zflA17 PRO 38 HD3 0.09 0.19 -0.02 -0.04 3.65 3.87 1zflA17 THR 39 H -0.09 0.06 0.00 -0.55 8.28 7.70 1zflA17 THR 39 HA -0.30 0.15 0.52 -0.75 4.39 4.00 1zflA17 THR 39 HB -0.11 -0.01 0.23 -0.04 4.32 4.39 1zflA17 THR 39 HG23 -0.12 0.03 0.08 -0.04 1.22 1.18 1zflA17 ALA 40 H -0.55 0.13 -0.00 -0.55 8.40 7.43 1zflA17 ALA 40 HA -0.03 0.14 0.33 -0.75 4.34 4.03 1zflA17 ALA 40 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1zflA17 PRO 41 HA 0.00 0.14 0.38 -0.51 4.44 4.46 1zflA17 PRO 41 HB2 0.06 0.05 0.22 -0.04 2.28 2.57 1zflA17 PRO 41 HB3 0.03 0.05 0.14 -0.04 2.02 2.20 1zflA17 PRO 41 HG2 0.10 0.04 -0.01 -0.04 2.03 2.13 1zflA17 PRO 41 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 1zflA17 PRO 41 HD2 0.09 0.07 0.16 -0.04 3.68 3.96 1zflA17 PRO 41 HD3 0.03 0.15 0.17 -0.04 3.65 3.97 1zflA17 TRP 42 H -0.08 0.16 -1.00 -0.55 7.97 6.51 1zflA17 TRP 42 HA -0.06 0.14 0.52 -0.75 4.62 4.46 1zflA17 TRP 42 HB2 -0.05 0.08 -0.01 -0.04 3.23 3.21 1zflA17 TRP 42 HB3 -0.04 -0.05 -0.38 -0.04 3.23 2.72 1zflA17 TRP 42 HD1 0.01 -0.03 -0.13 -0.04 7.22 7.03 1zflA17 TRP 42 HE1 0.02 0.00 -0.13 -0.04 10.20 10.05 1zflA17 TRP 42 HE3 -0.10 0.01 -0.22 -0.04 7.59 7.24 1zflA17 TRP 42 HZ2 -0.07 -0.01 -0.19 -0.04 7.44 7.13 1zflA17 TRP 42 HZ3 -0.15 0.03 -0.23 -0.04 7.13 6.73 1zflA17 TRP 42 HH2 -0.15 -0.06 -0.31 -0.04 7.19 6.64 1zflA17 CYS 43 H -0.86 -0.04 -0.14 -0.55 8.50 6.92 1zflA17 CYS 43 HA -1.65 0.12 0.29 -0.75 4.58 2.58 1zflA17 CYS 43 HB2 -1.11 -0.17 -0.02 -0.04 2.97 1.63 1zflA17 CYS 43 HB3 -0.71 0.14 -0.20 -0.04 2.97 2.16 1zflA17 ARG 44 H -0.36 0.25 -0.21 -0.55 8.46 7.58 1zflA17 ARG 44 HA -0.20 0.03 0.35 -0.75 4.34 3.77 1zflA17 ARG 44 HB2 -0.10 -0.03 0.02 -0.04 1.90 1.75 1zflA17 ARG 44 HB3 -0.15 0.07 0.18 -0.04 1.80 1.86 1zflA17 ARG 44 HG2 -0.09 0.24 0.00 -0.04 1.67 1.78 1zflA17 ARG 44 HG3 -0.12 -0.33 -0.05 -0.04 1.67 1.13 1zflA17 ARG 44 HD2 -0.05 -0.07 -0.19 -0.04 3.22 2.87 1zflA17 ARG 44 HD3 -0.05 0.01 -0.12 -0.04 3.22 3.02 1zflA17 GLU 45 H -0.12 -0.04 -0.58 -0.55 8.60 7.31 1zflA17 GLU 45 HA -0.07 0.32 0.86 -0.75 4.29 4.66 1zflA17 GLU 45 HB2 -0.02 -0.09 0.03 -0.04 2.09 1.97 1zflA17 GLU 45 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 1zflA17 GLU 45 HG2 -0.04 0.24 -0.08 -0.04 2.34 2.42 1zflA17 GLU 45 HG3 -0.03 -0.07 -0.17 -0.04 2.34 2.03 1zflA17 GLY 46 H 0.03 0.10 0.05 -0.55 8.43 8.05 1zflA17 GLY 46 HA2 0.09 -0.02 0.36 -0.51 4.01 3.93 1zflA17 GLY 46 HA3 0.18 0.15 0.39 -0.51 4.01 4.22 1zflA17 ALA 47 H 0.01 0.06 -1.06 -0.55 8.40 6.86 1zflA17 ALA 47 HA 0.02 0.01 0.30 -0.75 4.34 3.91 1zflA17 ALA 47 HB3 0.00 0.11 0.04 -0.04 1.41 1.52 1zflA17 VAL 48 H 0.02 0.13 0.03 -0.55 8.24 7.87 1zflA17 VAL 48 HA 0.02 0.19 0.95 -0.75 4.13 4.54 1zflA17 VAL 48 HB 0.07 -0.05 0.22 -0.04 2.12 2.33 1zflA17 VAL 48 HG13 0.06 0.00 -0.01 -0.04 0.97 0.98 1zflA17 VAL 48 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 1zflA17 GLU 49 H 0.11 0.18 0.23 -0.55 8.60 8.58 1zflA17 GLU 49 HA 0.12 0.10 0.27 -0.75 4.29 4.02 1zflA17 GLU 49 HB2 0.07 0.26 -0.29 -0.04 2.09 2.08 1zflA17 GLU 49 HB3 0.12 0.03 0.05 -0.04 1.99 2.14 1zflA17 GLU 49 HG2 0.10 -0.06 -0.07 -0.04 2.34 2.27 1zflA17 GLU 49 HG3 0.07 0.23 0.22 -0.04 2.34 2.82 1zflA17 TRP 50 H 0.25 0.21 0.10 -0.55 7.97 7.99 1zflA17 TRP 50 HA 0.04 0.10 0.54 -0.75 4.62 4.55 1zflA17 TRP 50 HB2 0.06 -0.03 -0.28 -0.04 3.23 2.94 1zflA17 TRP 50 HB3 0.07 0.08 0.10 -0.04 3.23 3.44 1zflA17 TRP 50 HD1 0.03 0.22 0.24 -0.04 7.22 7.67 1zflA17 TRP 50 HE1 0.02 -0.01 0.05 -0.04 10.20 10.22 1zflA17 TRP 50 HE3 0.05 0.06 0.05 -0.04 7.59 7.71 1zflA17 TRP 50 HZ2 0.02 -0.01 0.02 -0.04 7.44 7.43 1zflA17 TRP 50 HZ3 0.03 0.01 0.01 -0.04 7.13 7.14 1zflA17 TRP 50 HH2 0.02 -0.01 0.01 -0.04 7.19 7.18 1zflA17 VAL 51 H -0.11 0.06 0.13 -0.55 8.24 7.77 1zflA17 VAL 51 HA -0.10 0.04 0.40 -0.75 4.13 3.71 1zflA17 VAL 51 HB 0.08 0.01 0.09 -0.04 2.12 2.26 1zflA17 VAL 51 HG13 -0.05 0.03 -0.01 -0.04 0.97 0.90 1zflA17 VAL 51 HG23 -0.58 -0.02 0.09 -0.04 0.95 0.40 1zflA17 PRO 52 HA 0.11 0.08 0.44 -0.51 4.44 4.57 1zflA17 PRO 52 HB2 0.05 0.10 0.01 -0.04 2.28 2.41 1zflA17 PRO 52 HB3 0.07 0.03 0.19 -0.04 2.02 2.26 1zflA17 PRO 52 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1zflA17 PRO 52 HG3 0.02 0.04 0.13 -0.04 2.03 2.18 1zflA17 PRO 52 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 1zflA17 PRO 52 HD3 -0.02 0.11 0.22 -0.04 3.65 3.92 1zflA17 TYR 53 H 0.20 0.26 0.18 -0.55 8.29 8.39 1zflA17 TYR 53 HA 0.06 0.24 0.59 -0.75 4.56 4.70 1zflA17 TYR 53 HB2 0.06 0.14 -0.04 -0.04 3.06 3.18 1zflA17 TYR 53 HB3 0.04 -0.39 0.11 -0.04 2.98 2.70 1zflA17 TYR 53 HD2 0.05 -0.01 0.04 -0.04 7.15 7.18 1zflA17 TYR 53 HE2 -0.01 0.02 0.03 -0.04 6.85 6.85 1zflA17 SER 54 H -0.76 0.10 0.15 -0.55 8.46 7.41 1zflA17 SER 54 HA -0.08 0.21 0.55 -0.75 4.49 4.41 1zflA17 SER 54 HB2 -0.13 0.05 -0.02 -0.04 3.95 3.81 1zflA17 SER 54 HB3 -0.19 0.05 0.06 -0.04 3.93 3.81 1zflA17 THR 55 H 0.10 -0.13 -0.02 -0.55 8.28 7.69 1zflA17 THR 55 HA 0.03 0.23 0.68 -0.75 4.39 4.58 1zflA17 THR 55 HB 0.07 0.15 0.04 -0.04 4.32 4.54 1zflA17 THR 55 HG23 0.12 0.02 -0.02 -0.04 1.22 1.30 1zflA17 GLY 56 H 0.19 -0.19 0.01 -0.55 8.43 7.89 1zflA17 GLY 56 HA2 0.07 0.12 0.21 -0.51 4.01 3.90 1zflA17 GLY 56 HA3 0.06 0.18 0.62 -0.51 4.01 4.36 1zflA17 GLN 57 H 0.18 -0.09 0.17 -0.55 8.47 8.19 1zflA17 GLN 57 HA 0.04 0.27 0.88 -0.75 4.36 4.80 1zflA17 GLN 57 HB2 -0.02 -0.13 0.14 -0.04 2.15 2.10 1zflA17 GLN 57 HB3 -0.04 0.19 0.39 -0.04 2.02 2.52 1zflA17 GLN 57 HG2 -0.02 -0.24 0.13 -0.04 2.40 2.23 1zflA17 GLN 57 HG3 0.01 0.13 0.14 -0.04 2.39 2.62 1zflA17 GLN 57 HE21 0.03 0.09 -0.07 -0.04 6.97 6.98 1zflA17 GLN 57 HE22 0.02 -0.00 0.05 -0.04 7.69 7.71 1zflA17 CYS 58 H 0.01 0.29 0.19 -0.55 8.50 8.45 1zflA17 CYS 58 HA 0.10 0.14 0.81 -0.75 4.58 4.88 1zflA17 CYS 58 HB2 0.03 0.00 0.05 -0.04 2.97 3.02 1zflA17 CYS 58 HB3 0.06 -0.07 0.28 -0.04 2.97 3.20 1zflA17 ARG 59 H 0.08 0.21 0.26 -0.55 8.46 8.47 1zflA17 ARG 59 HA 0.13 -0.01 0.92 -0.75 4.34 4.63 1zflA17 ARG 59 HB2 0.20 -0.04 0.03 -0.04 1.90 2.05 1zflA17 ARG 59 HB3 0.27 -0.07 0.15 -0.04 1.80 2.11 1zflA17 ARG 59 HG2 0.32 0.03 0.04 -0.04 1.67 2.02 1zflA17 ARG 59 HG3 0.21 -0.02 -0.47 -0.04 1.67 1.36 1zflA17 ARG 59 HD2 0.29 0.06 -0.12 -0.04 3.22 3.41 1zflA17 ARG 59 HD3 0.40 -0.01 -0.08 -0.04 3.22 3.49 1zflA17 THR 60 H -0.13 0.08 0.18 -0.55 8.28 7.87 1zflA17 THR 60 HA -0.07 0.30 0.86 -0.75 4.39 4.72 1zflA17 THR 60 HB -0.30 -0.22 0.32 -0.04 4.32 4.09 1zflA17 THR 60 HG23 -0.16 -0.04 -0.13 -0.04 1.22 0.86 1zflA17 THR 61 H -0.25 0.37 0.29 -0.55 8.28 8.14 1zflA17 THR 61 HA -0.07 0.09 0.88 -0.75 4.39 4.53 1zflA17 THR 61 HB 0.01 0.03 -0.47 -0.04 4.32 3.84 1zflA17 THR 61 HG23 0.22 -0.02 -0.03 -0.04 1.22 1.35 1zflA17 CYS 62 H -0.02 0.23 0.23 -0.55 8.50 8.39 1zflA17 CYS 62 HA -0.03 0.11 1.04 -0.75 4.58 4.95 1zflA17 CYS 62 HB2 -0.03 -0.02 0.03 -0.04 2.97 2.91 1zflA17 CYS 62 HB3 0.01 0.00 -0.00 -0.04 2.97 2.94 1zflA17 ILE 63 H 0.03 0.57 0.34 -0.55 8.25 8.65 1zflA17 ILE 63 HA -0.03 0.18 0.77 -0.75 4.18 4.35 1zflA17 ILE 63 HB -0.16 0.02 0.02 -0.04 1.89 1.73 1zflA17 ILE 63 HG12 -0.07 0.16 0.18 -0.04 1.49 1.72 1zflA17 ILE 63 HG13 -0.11 -0.08 -0.10 -0.04 1.21 0.88 1zflA17 ILE 63 HG23 -0.25 0.02 -0.34 -0.04 0.93 0.33 1zflA17 ILE 63 HD13 -0.56 -0.01 -0.13 -0.04 0.88 0.14 1zflA17 PRO 64 HA 0.11 0.04 0.75 -0.51 4.44 4.83 1zflA17 PRO 64 HB2 0.00 0.11 0.04 -0.04 2.28 2.39 1zflA17 PRO 64 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1zflA17 PRO 64 HG2 0.00 0.05 0.16 -0.04 2.03 2.20 1zflA17 PRO 64 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1zflA17 PRO 64 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 1zflA17 PRO 64 HD3 -0.00 0.14 0.14 -0.04 3.65 3.89 1zflA17 TYR 65 H 0.20 0.09 0.05 -0.55 8.29 8.09 1zflA17 TYR 65 HA -0.03 0.28 0.87 -0.75 4.56 4.93 1zflA17 TYR 65 HB2 -0.02 -0.01 0.15 -0.04 3.06 3.13 1zflA17 TYR 65 HB3 -0.04 0.08 -0.11 -0.04 2.98 2.87 1zflA17 TYR 65 HD2 0.04 0.03 0.04 -0.04 7.15 7.22 1zflA17 TYR 65 HE2 0.19 0.03 -0.12 -0.04 6.85 6.90 1zflA17 VAL 66 H 0.10 0.12 0.10 -0.55 8.24 8.02 1zflA17 VAL 66 HA -0.08 0.10 0.38 -0.75 4.13 3.78 1zflA17 VAL 66 HB 0.06 -0.01 0.13 -0.04 2.12 2.26 1zflA17 VAL 66 HG13 -0.27 -0.05 -0.04 -0.04 0.97 0.57 1zflA17 VAL 66 HG23 -0.04 0.01 0.02 -0.04 0.95 0.91 1zflA17 GLU 67 H -1.16 -0.06 -0.41 -0.55 8.60 6.42 1zflA17 GLU 67 HA -0.39 -0.00 0.19 -0.75 4.29 3.34 1zflA17 GLU 67 HB2 -0.17 0.05 -0.25 -0.04 2.09 1.67 1zflA17 GLU 67 HB3 -0.14 0.19 0.19 -0.04 1.99 2.19 1zflA17 GLU 67 HG2 -0.10 -0.06 0.13 -0.04 2.34 2.27 1zflA17 GLU 67 HG3 -0.09 0.17 0.14 -0.04 2.34 2.52